[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate

C20H23N3O15S — CID 102290986

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate (PubChem CID 102290986) has the molecular formula C20H23N3O15S and a molecular weight of 577.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate
• PubChem CID: 102290986
• Molecular Formula: C20H23N3O15S
• Molecular Weight: 577.48 g/mol
• Exact Mass: 577.08
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H23N3O15S/c1-9(24)34-8-15-17(35-10(2)25)18(36-11(3)26)19(37-12(4)27)20(38-15)21-39(32,33)16-6-5-13(22(28)29)7-14(16)23(30)31/h5-7,15,17-21H,8H2,1-4H3/t15-,17-,18+,19-,20-/m1/s1
• InChIKey: YJZAVJPFRRQHDE-XIKSMUEASA-N
• XLogP: -0.14
• TPSA: 246.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate (CID 102290986) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate?

The InChIKey is YJZAVJPFRRQHDE-XIKSMUEASA-N. The full InChI is InChI=1S/C20H23N3O15S/c1-9(24)34-8-15-17(35-10(2)25)18(36-11(3)26)19(37-12(4)27)20(38-15)21-39(32,33)16-6-5-13(22(28)29)7-14(16)23(30)31/h5-7,15,17-21H,8H2,1-4H3/t15-,17-,18+,19-,20-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate has a molecular weight of 577.48 g/mol, XLogP of -0.14, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102290986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).